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BioLiP

PDB CCD ID: SSM
Number of entries in BioLiP: 1
Chemical formula: C8 H16 N2 O3 S
InChI: InChI=1S/C8H16N2O3S/c1-6(11)10-7(8(12)9-2)4-5-14(3)13/h7H,4-5H2,1-3H3,(H,9,12)(H,10,11)/t7-,14-/m0/s1
InChIKey: HOKSMYPIXLKSMM-WJWGPLDTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](CC[S@@](=O)C)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](CC[S@](C)=O)NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(CCS(=O)C)C(=O)NC
CACTVS 3.341CNC(=O)[CH](CC[S](C)=O)NC(C)=O
ACDLabs 10.04O=C(NC(C(=O)NC)CCS(=O)C)C
Name:(2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]butanamide
ZINC: ZINC000056874082
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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